(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile

C12H11NO2 — CID 142143871

IUPAC(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C/C#N)cc1C(C)=O
InChIInChI=1S/C12H11NO2/c1-9(14)11-8-10(4-3-7-13)5-6-12(11)15-2/h3-6,8H,1-2H3/b4-3+
InChIKeyDTLZWMDZUQDAJK-ONEGZZNKSA-N
MW201.22 g/mol
LogP2.43
Rot. Bonds3

About (E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile

(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 142143871) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is (E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
PubChem CID142143871
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C/C#N)cc1C(C)=O
InChIInChI=1S/C12H11NO2/c1-9(14)11-8-10(4-3-7-13)5-6-12(11)15-2/h3-6,8H,1-2H3/b4-3+
InChIKeyDTLZWMDZUQDAJK-ONEGZZNKSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19226532
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396
3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
CID 76560017
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 55206724
2-bromo-5-(2-cyanoethenyl)benzoic acid
CID 169484407
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile (CID 142143871) is (E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C/C#N)cc1C(C)=O.
What is the InChIKey of (E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is DTLZWMDZUQDAJK-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9(14)11-8-10(4-3-7-13)5-6-12(11)15-2/h3-6,8H,1-2H3/b4-3+.
What are the key properties of (E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile?
(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 201.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 142143871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).